ChemSpider 2D Image | p-Benzoquinone, methoxy | C7H6O3

p-Benzoquinone, methoxy

  • Molecular FormulaC7H6O3
  • Average mass138.121 Da
  • Monoisotopic mass138.031693 Da
  • ChemSpider ID68630

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Xyloquinone
2,5-Cyclohexadiene-1,4-dione, 2-methoxy- [ACD/Index Name]
2-Methoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Methoxy-1,4-benzoquinone [ACD/IUPAC Name]
2-Méthoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-Methoxycyclohexa-2,5-dien-1,4-dion
2-methoxycyclohexa-2,5-diene-1,4-dione
2-Methoxy-p-benzoquinone
p-Benzoquinone, methoxy
2880-58-2 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 7149 [DBID]
ghl.PDMitscherleg0.149 [DBID]
NCIOpen2_003694 [DBID]
NSC 508876 [DBID]
NSC508876 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1220 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 2880582; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1228 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 2880582; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1234 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 2880582; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1240 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 210 C; CAS no: 2880582; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 246.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 105.9±24.3 °C
Index of Refraction: 1.514
Molar Refractivity: 34.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.56
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.56
Polar Surface Area: 43 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 112.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.04
    Log Kow (Exper. database match) =  -0.06
       Exper. Ref:  Huang,JX et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0215  (Modified Grain method)
    Subcooled liquid VP: 0.0362 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.593e+004
       log Kow used: -0.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2738e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.073E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (exp database)
  Log Kaw used:  -7.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3481
   Biowin2 (Non-Linear Model)     :   0.0360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5571
   Biowin6 (MITI Non-Linear Model):   0.5505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5051
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.83 Pa (0.0362 mm Hg)
  Log Koa (Koawin est  ): 7.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-007 
       Octanol/air (Koa) model:  6.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-005 
       Mackay model           :  4.97E-005 
       Octanol/air (Koa) model:  0.000521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9244 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.584 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec
      Half-Life =     1.091 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Hrs
   Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (expkow database)

 Volatilization from Water:
    Henry LC:  8.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.58E+005  hours   (3.575E+004 days)
    Half-Life from Model Lake :  9.36E+006  hours   (3.9E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0185          9.6          1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 576 hr




                    

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